ethyl (2S,3S,3aR,4R,5R,6R)-2-[(E)-carbamoyldiazenyl]-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate

C33H38N4O7 — CID 177413191

About ethyl (2S,3S,3aR,4R,5R,6R)-2-[(E)-carbamoyldiazenyl]-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate

ethyl (2S,3S,3aR,4R,5R,6R)-2-[(E)-carbamoyldiazenyl]-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate (PubChem CID 177413191) has the molecular formula C33H38N4O7 and a molecular weight of 602.69 g/mol. Its IUPAC name is ethyl (2S,3S,3aR,4R,5R,6R)-2-[(E)-carbamoyldiazenyl]-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3S,3aR,4R,5R,6R)-2-[(E)-carbamoyldiazenyl]-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate
• PubChem CID: 177413191
• Molecular Formula: C33H38N4O7
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.27
• IUPAC Name: ethyl (2S,3S,3aR,4R,5R,6R)-2-[(E)-carbamoyldiazenyl]-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate
• SMILES: CCOC(=O)[C@H]1[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N2O[C@]1(C)/N=N/C(N)=O
• InChI: InChI=1S/C33H38N4O7/c1-3-41-31(38)27-28-30(43-21-25-17-11-6-12-18-25)29(42-20-24-15-9-5-10-16-24)26(22-40-19-23-13-7-4-8-14-23)37(28)44-33(27,2)36-35-32(34)39/h4-18,26-30H,3,19-22H2,1-2H3,(H2,34,39)/b36-35+/t26-,27-,28-,29-,30-,33+/m1/s1
• InChIKey: OPKOPPYMDGPVGR-IRPOAQRRSA-N
• XLogP: 4.80
• TPSA: 134.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,3aR,4R,5R,6R)-2-[(E)-carbamoyldiazenyl]-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate?

The IUPAC name of ethyl (2S,3S,3aR,4R,5R,6R)-2-[(E)-carbamoyldiazenyl]-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate (CID 177413191) is ethyl (2S,3S,3aR,4R,5R,6R)-2-[(E)-carbamoyldiazenyl]-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate.

What is the SMILES notation for ethyl (2S,3S,3aR,4R,5R,6R)-2-[(E)-carbamoyldiazenyl]-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate?

The canonical SMILES for ethyl (2S,3S,3aR,4R,5R,6R)-2-[(E)-carbamoyldiazenyl]-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate is CCOC(=O)[C@H]1[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N2O[C@]1(C)/N=N/C(N)=O.

What is the InChIKey of ethyl (2S,3S,3aR,4R,5R,6R)-2-[(E)-carbamoyldiazenyl]-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate?

The InChIKey is OPKOPPYMDGPVGR-IRPOAQRRSA-N. The full InChI is InChI=1S/C33H38N4O7/c1-3-41-31(38)27-28-30(43-21-25-17-11-6-12-18-25)29(42-20-24-15-9-5-10-16-24)26(22-40-19-23-13-7-4-8-14-23)37(28)44-33(27,2)36-35-32(34)39/h4-18,26-30H,3,19-22H2,1-2H3,(H2,34,39)/b36-35+/t26-,27-,28-,29-,30-,33+/m1/s1.

What are the key properties of ethyl (2S,3S,3aR,4R,5R,6R)-2-[(E)-carbamoyldiazenyl]-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate?

ethyl (2S,3S,3aR,4R,5R,6R)-2-[(E)-carbamoyldiazenyl]-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate has a molecular weight of 602.69 g/mol, XLogP of 4.80, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3S,3aR,4R,5R,6R)-2-[(E)-carbamoyldiazenyl]-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 177413191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).